N-cyclopropyl-4-methoxy-3-({[2-(4-methyl-1,3-thiazol-2-yl)ethyl]carbamoyl}amino)benzamide

• ChemBase编号: 532311
• 分子式: C18H22N4O3S
• 平均质量: 374.45728
• 单一同位素质量: 374.14126158
• SMILES: n1c(scc1C)CCNC(=O)Nc1cc(C(=O)NC2CC2)ccc1OC
• Canonical SMILES: COc1ccc(cc1NC(=O)NCCc1scc(n1)C)C(=O)NC1CC1
• InChI: InChI=1S/C18H22N4O3S/c1-11-10-26-16(20-11)7-8-19-18(24)22-14-9-12(3-6-15(14)25-2)17(23)21-13-4-5-13/h3,6,9-10,13H,4-5,7-8H2,1-2H3,(H,21,23)(H2,19,22,24)
• InChIKey: NSAMLPBMPNXFLT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-4-methoxy-3-({[2-(4-methyl-1,3-thiazol-2-yl)ethyl]carbamoyl}amino)benzamide
• IUPAC传统名: N-cyclopropyl-4-methoxy-3-({[2-(4-methyl-1,3-thiazol-2-yl)ethyl]carbamoyl}amino)benzamide
• 别名: N-cyclopropyl-4-methoxy-3-[({[2-(4-methyl-1,3-thiazol-2-yl)ethyl]amino}carbonyl)amino]benzamide

理论计算性质

JChem

• Acid pKa: 11.816531
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.3078209
• LogD (pH = 7.4): 1.3080921
• Log P: 1.3081115
• 摩尔折射率: 100.5828 cm^3
• 极化性: 37.52664 Å^3
• 极化表面积: 92.35 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 2.27
• LOG S: -3.87
• 极化表面积: 92.35 Å^2
• 可自由旋转的化学键: 7